2 compounds in matrix
9 best compound-target hits listed
9 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T02 | T03 | T09 | T10 | T11 | T12 | T15 | T16 | T18 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_148 | 0.902 | 0.856 | 5 | 0.87 | 0.85 | 0.84 | 0.90 | 0.81 | ||||
| KB_HAT_148 | 0.846 | 0.819 | 4 | 0.83 | 0.79 | 0.85 | 0.80 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| KB_HAT_148 | T12 native IFP available |
T12 selection_import_t12 |
0.902 | 1.000 | 0.720 | native_similarity | final_rank_score | -25.0884 | -0.819671 | 20 | 9 | Pose |
| KB_HAT_148 | T03 native IFP available |
T03 selection_import_t03 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -25.7312 | -0.832451 | 18 | 2 | Pose |
| KB_HAT_148 | T10 native IFP available |
T10 selection_import_t10 |
0.851 | 1.000 | 0.573 | native_similarity | final_rank_score | -21.2553 | -0.747015 | 14 | 8 | Pose |
| KB_HAT_148 | T15 native IFP available |
T15 selection_import_t15 |
0.846 | 1.000 | 0.559 | native_similarity | final_rank_score | -23.9827 | -0.726009 | 16 | 2 | Pose |
| KB_HAT_148 | T11 native IFP available |
T11 selection_import_t11 |
0.842 | 1.000 | 0.548 | native_similarity | final_rank_score | -25.4325 | -0.7243 | 16 | 4 | Pose |
| KB_HAT_148 | T02 native IFP available |
T02 selection_import_t02 |
0.832 | 1.000 | 0.519 | native_similarity | final_rank_score | -30.4366 | -0.870596 | 17 | 2 | Pose |
| KB_HAT_148 | T18 native IFP available |
T18 selection_import_t18 |
0.813 | 1.000 | 0.466 | native_similarity | final_rank_score | -17.7976 | -0.658198 | 14 | 1 | Pose |
| KB_HAT_148 | T16 native IFP available |
T16 selection_import_t16 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -23.9087 | -0.782252 | 19 | 2 | Pose |
| KB_HAT_148 | T09 native IFP available |
T09 selection_import_t09 |
0.795 | 1.000 | 0.413 | native_similarity | final_rank_score | -28.3363 | -0.900248 | 16 | 5 | Pose |